Density functional modelling of silicate and aluminosilicate dimerisation solution chemistry

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dc.contributor.authorWhite, CEen_AU
dc.contributor.authorProvis, JLen_AU
dc.contributor.authorKearley, GJen_AU
dc.contributor.authorRiley, DPen_AU
dc.contributor.authorvan Deventer, JSJen_AU
dc.date.accessioned2011-03-03T04:35:12Zen_AU
dc.date.available2011-03-03T04:35:12Zen_AU
dc.date.issued2011-02-14en_AU
dc.date.statistics2011-02-14en_AU
dc.description.abstractCommon throughout sol–gel chemistry, including zeolite synthesis, aluminosilicate glass formation and geopolymerisation, is the process of inorganic oxide polymerisation and deprotonation. In this investigation, some of the fundamental reactions occurring during zeolite synthesis and geopolymerisation at high pH are investigated using density functional theory (DFT), and are compared with: (i) existing values reported in the literature, and (ii) new and previously published DFT-derived data for similar silicate reactions at near-neutral pH. From the results it is seen that the energetics of deprotonation and dimerisation reactions depend greatly on the pH value, and these results correlate well with existing experimental values and trends. Hence, this investigation exemplifies that an accurate replication of the solution environment is crucial for obtaining useful theoretical results for species dissolved in non-ideal environments. © 2011, Royal Society of Chemistryen_AU
dc.identifier.citationWhite, C. E., Provis, J. L., Kearley, G. J., Riley, D. P., & van Deventer, J. S. J. (2011). Density functional modelling of silicate and aluminosilicate dimerisation solution chemistry. Dalton Transactions, 40(6), 1348-1355. doi:10.1039/c0dt01042aen_AU
dc.identifier.govdoc3256en_AU
dc.identifier.issn1477-9226en_AU
dc.identifier.issue6en_AU
dc.identifier.journaltitleDalton Transactionsen_AU
dc.identifier.pagination1348-1355en_AU
dc.identifier.urihttp://dx.doi.org/10.1039/c0dt01042aen_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/3102en_AU
dc.identifier.volume40en_AU
dc.language.isoenen_AU
dc.publisherRoyal Society of Chemistryen_AU
dc.subjectDensityen_AU
dc.subjectSilicatesen_AU
dc.subjectGlassen_AU
dc.subjectPolymerizationen_AU
dc.subjectZeolitesen_AU
dc.subjectThermochemical processesen_AU
dc.titleDensity functional modelling of silicate and aluminosilicate dimerisation solution chemistryen_AU
dc.typeJournal Articleen_AU
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